CID 3042130

59117-27-0

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCC(=CC(=O)O)CCC
InChI
InChI=1S/C9H16O2/c1-3-5-8(6-4-2)7-9(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKey
LMCKTTNJLDJGTQ-UHFFFAOYSA-N
Compound name
3-propylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

156.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 137.2
[M+Na]+ 179.104258 143.0
[M-H]- 155.107764 135.8
[M+NH4]+ 174.148863 157.6
[M+K]+ 195.078198 141.8
[M+H-H2O]+ 139.112300 132.7
[M+HCOO]- 201.113241 157.5
[M+CH3COO]- 215.128891 176.7
[M+Na-2H]- 177.089706 139.7
[M]+ 156.11449142 137.9
[M]- 156.11558858 137.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe